[1-(4-bromoanilino)-1-oxopropan-2-yl] 5-[2-(methanesulfonamido)ethyl]thiophene-2-carboxylate

C17H19BrN2O5S2 — CID 46646032

IUPAC[1-(4-bromoanilino)-1-oxopropan-2-yl] 5-[2-(methanesulfonamido)ethyl]thiophene-2-carboxylate
SMILESCC(OC(=O)c1ccc(CCNS(C)(=O)=O)s1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C17H19BrN2O5S2/c1-11(16(21)20-13-5-3-12(18)4-6-13)25-17(22)15-8-7-14(26-15)9-10-19-27(2,23)24/h3-8,11,19H,9-10H2,1-2H3,(H,20,21)
InChIKeyCISPOIOJZOUUSH-UHFFFAOYSA-N
MW475.39 g/mol
LogP2.79
Rot. Bonds8

About [1-(4-bromoanilino)-1-oxopropan-2-yl] 5-[2-(methanesulfonamido)ethyl]thiophene-2-carboxylate

[1-(4-bromoanilino)-1-oxopropan-2-yl] 5-[2-(methanesulfonamido)ethyl]thiophene-2-carboxylate (PubChem CID 46646032) has the molecular formula C17H19BrN2O5S2 and a molecular weight of 475.39 g/mol. Its IUPAC name is [1-(4-bromoanilino)-1-oxopropan-2-yl] 5-[2-(methanesulfonamido)ethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Name[1-(4-bromoanilino)-1-oxopropan-2-yl] 5-[2-(methanesulfonamido)ethyl]thiophene-2-carboxylate
PubChem CID46646032
Molecular FormulaC17H19BrN2O5S2
Molecular Weight475.39 g/mol
Exact Mass473.99
IUPAC Name[1-(4-bromoanilino)-1-oxopropan-2-yl] 5-[2-(methanesulfonamido)ethyl]thiophene-2-carboxylate
SMILESCC(OC(=O)c1ccc(CCNS(C)(=O)=O)s1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C17H19BrN2O5S2/c1-11(16(21)20-13-5-3-12(18)4-6-13)25-17(22)15-8-7-14(26-15)9-10-19-27(2,23)24/h3-8,11,19H,9-10H2,1-2H3,(H,20,21)
InChIKeyCISPOIOJZOUUSH-UHFFFAOYSA-N
XLogP2.79
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.39
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-(4-bromoanilino)-1-oxopropan-2-yl] 5-[2-(methanesulfonamido)ethyl]thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(N-methylanilino)-1-oxopropan-2-yl] 5-[2-(methanesulfonamido)ethyl]thiophene-2-carboxylate
CID 46645787
5-[2-(methanesulfonamido)ethyl]-N-(4-phenoxyphenyl)thiophene-2-carboxamide
CID 27006016
[1-(4-bromoanilino)-1-oxopropan-2-yl] 2,5-dichlorothiophene-3-carboxylate
CID 55368206
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 5-methylthiophene-2-carboxylate
CID 55318696
[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 46825905
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 2502856
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-ethylthiadiazole-5-carboxylate
CID 8535395
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-ethylthiadiazole-5-carboxylate
CID 8535392
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 7781090
[1-(4-bromoanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 55385781
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 8673311
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 3-acetamidopropanoate
CID 7197466

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromoanilino)-1-oxopropan-2-yl] 5-[2-(methanesulfonamido)ethyl]thiophene-2-carboxylate?
The IUPAC name of [1-(4-bromoanilino)-1-oxopropan-2-yl] 5-[2-(methanesulfonamido)ethyl]thiophene-2-carboxylate (CID 46646032) is [1-(4-bromoanilino)-1-oxopropan-2-yl] 5-[2-(methanesulfonamido)ethyl]thiophene-2-carboxylate.
What is the SMILES notation for [1-(4-bromoanilino)-1-oxopropan-2-yl] 5-[2-(methanesulfonamido)ethyl]thiophene-2-carboxylate?
The canonical SMILES for [1-(4-bromoanilino)-1-oxopropan-2-yl] 5-[2-(methanesulfonamido)ethyl]thiophene-2-carboxylate is CC(OC(=O)c1ccc(CCNS(C)(=O)=O)s1)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of [1-(4-bromoanilino)-1-oxopropan-2-yl] 5-[2-(methanesulfonamido)ethyl]thiophene-2-carboxylate?
The InChIKey is CISPOIOJZOUUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O5S2/c1-11(16(21)20-13-5-3-12(18)4-6-13)25-17(22)15-8-7-14(26-15)9-10-19-27(2,23)24/h3-8,11,19H,9-10H2,1-2H3,(H,20,21).
What are the key properties of [1-(4-bromoanilino)-1-oxopropan-2-yl] 5-[2-(methanesulfonamido)ethyl]thiophene-2-carboxylate?
[1-(4-bromoanilino)-1-oxopropan-2-yl] 5-[2-(methanesulfonamido)ethyl]thiophene-2-carboxylate has a molecular weight of 475.39 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromoanilino)-1-oxopropan-2-yl] 5-[2-(methanesulfonamido)ethyl]thiophene-2-carboxylate is sourced from PubChem (CID 46646032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).